Orca 5.0.2 RELEASE 1 2 3 4 5 6 10s7p1d 7s4p1d 10s7p1d 14s9p5d1f 10s7p6d 4s1p 4s3p1d 3s2p1d 4s3p1d 5s3p2d1f 4s4p2d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Sn O H H O H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 5 2 6 6 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 Sn ECP Def2-ECP 99 Sn 1 2113.786075999997 AuxInfo=1/0/N:98;97;99;40,46,73,84,86,65,33,67,79,56,42,49,81,83,47,50,80,87,27,52,77,82,53,90,31,91,95,37,62,30,32,78,45,38,94,74,48,85,39,76,41,93,58,59,43,88,34,36,96,89,29,28,69,60,44,92,75,66,35,71,54,51,61,70,57,64,55,72,68,63,1,21,8,25,2,20,10,22,12,23,9,24,4,26,6,3,18,15,7,19,5,11,17,14,16,13;101;104;100/E:;;;(1,2,4,5)(3,6)(7,9)(8,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(60,61)(64,65)(66,67)(68,69)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)(85,86)(87,88)(89,90)(91,92)(93,94)(95,96);;;/CRV:;;;3-1,6-1,8-1,10-1,29.1,30-1,35.1,36-1;;;/rA:132SiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOAl4Al5CoSn1O3HHOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;s12;s11s23;s5s12;s15;s4;s7;s8;s6s10;s3s6;s3s22;s3;s11;s2s8;s1;s4s8;s2;s4s10;s7s9;s5;s1;s10;s1s9;s2;s10;s5s11;s12;s9;s3s14;s13s19;s25;s13s15;s2s18;s15s20;s15s24;s14s17;s18;s13s16;s7s16;s21;s14s26;s8;s11s13;s9s18;s16s18;s6s17;s5s16;s1;s14;s4s17;s20s25;s23;s19;s25;s22;s20;s23;s20;s21;s21s24;s21;s22;s22s26;s19s23;s24;s26;s19s24;s25s26;s17;s6;s7s12;s30s56s65s74;s62s67s73s94;s62s94s98;;s99;s101;s101;s99s100;s27;s31;s32;s33;s37;s38;s40;s42;s45;s46;s47;s49;s50;s52;s53;s77;s78;s79;s80;s81;s82;s83;s84;s86;s87;s90;s91;s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Density functional embedding theory OFF NL short-range parameter 6.400000 RI-approximation to the Coulomb term is turned on functions 5433 IntName cosn_wto1_ms1 HFTyp UHF Charge 0 Mult 2 NEL 1045 Dim 1719 ENuc 44209.2443004010 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.171e-03 Time for diagonalization 0.501 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.345 sec Total time needed 0.861 sec 0 2 QMMM pbe d3bj def2-svp maxcore 1800 -15031.893322603742 2113.786075999997 AuxInfo=1/0/N:98;97;99;40,46,73,84,86,65,33,67,79,56,42,49,81,83,47,50,80,87,27,52,77,82,53,90,31,91,95,37,62,30,32,78,45,38,94,74,48,85,39,76,41,93,58,59,43,88,34,36,96,89,29,28,69,60,44,92,75,66,35,71,54,51,61,70,57,64,55,72,68,63,1,21,8,25,2,20,10,22,12,23,9,24,4,26,6,3,18,15,7,19,5,11,17,14,16,13;101;104;100/E:;;;(1,2,4,5)(3,6)(7,9)(8,10)(11,12,13,14)(15,16,17,18)(19,20,21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)(37,38)(39,40)(41,42)(43,44)(45,46)(47,48)(49,50)(51,52)(53,54)(55,56)(57,58)(60,61)(64,65)(66,67)(68,69)(71,72)(73,74)(75,76)(77,78)(79,80)(81,82)(83,84)(85,86)(87,88)(89,90)(91,92)(93,94)(95,96);;;/CRV:;;;3-1,6-1,8-1,10-1,29.1,30-1,35.1,36-1;;;/rA:132SiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiSiOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOOOOOOOOOOOOOOOOOOOOOOOOOOOOOOO3OOAl4Al5CoSn1O3HHOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;;;;;;;;;s12;s11s23;s5s12;s15;s4;s7;s8;s6s10;s3s6;s3s22;s3;s11;s2s8;s1;s4s8;s2;s4s10;s7s9;s5;s1;s10;s1s9;s2;s10;s5s11;s12;s9;s3s14;s13s19;s25;s13s15;s2s18;s15s20;s15s24;s14s17;s18;s13s16;s7s16;s21;s14s26;s8;s11s13;s9s18;s16s18;s6s17;s5s16;s1;s14;s4s17;s20s25;s23;s19;s25;s22;s20;s23;s20;s21;s21s24;s21;s22;s22s26;s19s23;s24;s26;s19s24;s25s26;s17;s6;s7s12;s30s56s65s74;s62s67s73s94;s62s94s98;;s99;s101;s101;s99s100;s27;s31;s32;s33;s37;s38;s40;s42;s45;s46;s47;s49;s50;s52;s53;s77;s78;s79;s80;s81;s82;s83;s84;s86;s87;s90;s91;s95;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -15031.62453707 44209.24430040 -59240.86883747 -108911.69717471 49670.82833724 -29865.45504683 14833.83050976 2.01333398 522.999777027508 521.999777508657 1044.999554536166 -1246.123701488278 -38.286697104380 -1284.410398592658 1.440027 0.5 0.750000 0.690027 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 1345 1346 1347 1348 1349 1350 1351 1352 1353 1354 1355 1356 1357 1358 1359 1360 1361 1362 1363 1364 1365 1366 1367 1368 1369 1370 1371 1372 1373 1374 1375 1376 1377 1378 1379 1380 1381 1382 1383 1384 1385 1386 1387 1388 1389 1390 1391 1392 1393 1394 1395 1396 1397 1398 1399 1400 1401 1402 1403 1404 1405 1406 1407 1408 1409 1410 1411 1412 1413 1414 1415 1416 1417 1418 1419 1420 1421 1422 1423 1424 1425 1426 1427 1428 1429 1430 1431 1432 1433 1434 1435 1436 1437 1438 1439 1440 1441 1442 1443 1444 1445 1446 1447 1448 1449 1450 1451 1452 1453 1454 1455 1456 1457 1458 1459 1460 1461 1462 1463 1464 1465 1466 1467 1468 1469 1470 1471 1472 1473 1474 1475 1476 1477 1478 1479 1480 1481 1482 1483 1484 1485 1486 1487 1488 1489 1490 1491 1492 1493 1494 1495 1496 1497 1498 1499 1500 1501 1502 1503 1504 1505 1506 1507 1508 1509 1510 1511 1512 1513 1514 1515 1516 1517 1518 1519 1520 1521 1522 1523 1524 1525 1526 1527 1528 1529 1530 1531 1532 1533 1534 1535 1536 1537 1538 1539 1540 1541 1542 1543 1544 1545 1546 1547 1548 1549 1550 1551 1552 1553 1554 1555 1556 1557 1558 1559 1560 1561 1562 1563 1564 1565 1566 1567 1568 1569 1570 1571 1572 1573 1574 1575 1576 1577 1578 1579 1580 1581 1582 1583 1584 1585 1586 1587 1588 1589 1590 1591 1592 1593 1594 1595 1596 1597 1598 1599 1600 1601 1602 1603 1604 1605 1606 1607 1608 1609 1610 1611 1612 1613 1614 1615 1616 1617 1618 1619 1620 1621 1622 1623 1624 1625 1626 1627 1628 1629 1630 1631 1632 1633 1634 1635 1636 1637 1638 1639 1640 1641 1642 1643 1644 1645 1646 1647 1648 1649 1650 1651 1652 1653 1654 1655 1656 1657 1658 1659 1660 1661 1662 1663 1664 1665 1666 1667 1668 1669 1670 1671 1672 1673 1674 1675 1676 1677 1678 1679 1680 1681 1682 1683 1684 1685 1686 1687 1688 1689 1690 1691 1692 1693 1694 1695 1696 1697 1698 1699 1700 1701 1702 1703 1704 1705 1706 1707 1708 1709 1710 1711 1712 1713 1714 1715 1716 1717 1718 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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16.4701 16.4931 16.5362 16.6097 16.6432 16.7175 16.7374 16.7479 16.8235 16.9151 16.9652 17.0817 17.1490 17.1827 17.2685 17.3008 17.3491 17.3726 17.4100 17.4420 17.4693 17.5792 17.6121 17.6635 17.7091 17.7557 17.7907 17.8631 17.8816 17.9441 17.9904 18.0171 18.0544 18.0855 18.1137 18.1415 18.1977 18.2124 18.2798 18.3288 18.3649 18.3795 18.4306 18.4821 18.5039 18.5842 18.5970 18.6152 18.6350 18.6630 18.7168 18.7388 18.7543 18.7776 18.8450 18.8812 18.9385 18.9549 18.9916 19.0468 19.0747 19.1026 19.1158 19.1600 19.2082 19.2984 19.3500 19.3843 19.4516 19.4831 19.5042 19.5750 19.6701 19.7050 19.7859 19.8857 19.9348 20.0755 20.1306 20.1904 20.2275 20.2887 20.3008 20.3783 20.4225 20.4514 20.5051 20.6025 20.6316 20.7105 20.7195 20.7558 20.8819 20.9537 20.9711 21.0093 21.0197 21.1334 21.2063 21.2624 21.3040 21.3557 21.4522 21.5907 21.6405 21.7301 21.7488 21.7765 21.8115 21.9318 21.9645 22.0907 22.1364 22.1907 22.2748 22.3511 22.3690 22.4920 22.6127 22.6333 22.7667 22.8746 22.9289 22.9864 23.0327 23.1555 23.2576 23.2712 23.3115 23.3211 23.3807 23.4613 23.5380 23.5952 23.6647 23.7157 23.7465 23.7944 23.8227 23.8650 23.9018 23.9127 23.9350 23.9642 24.0229 24.0289 24.1753 24.2238 24.2489 24.2888 24.3484 24.3731 24.4071 24.4575 24.5019 24.5621 24.5940 24.6667 24.7680 24.8281 24.9031 24.9361 25.0064 25.0471 25.1050 25.1905 25.2150 25.3097 25.3440 25.3722 25.4303 25.5087 25.5220 25.5635 25.5787 25.6369 25.7060 25.7667 25.8458 25.8770 25.9676 25.9927 26.0020 26.0634 26.1179 26.1392 26.2281 26.3249 26.3953 26.4327 26.4915 26.5368 26.6311 26.6647 26.7481 26.8148 26.8549 26.9710 26.9877 27.0944 27.1936 27.2345 27.3032 27.3711 27.4245 27.5166 27.5512 27.5710 27.6930 27.7403 27.8135 27.8683 27.9229 28.0292 28.0648 28.0761 28.1576 28.3103 28.4345 28.4718 28.5260 28.5763 28.7136 28.7791 28.8896 28.9766 29.0151 29.0784 29.1486 29.2239 29.2541 29.3100 29.3482 29.4777 29.5147 29.5900 29.6481 29.7526 29.7879 29.8128 29.9569 30.0064 30.0950 30.1507 30.2059 30.3835 30.4718 30.5588 30.6638 30.7216 30.7825 30.8993 30.9543 30.9672 31.0634 31.1425 31.2282 31.2845 31.3022 31.3623 31.4099 31.4977 31.5104 31.5561 31.6752 31.7017 31.7217 31.7828 31.8155 31.8897 31.9265 32.0024 32.0442 32.0707 32.2250 32.2519 32.2801 32.3577 32.4020 32.4519 32.4771 32.5719 32.6011 32.6535 32.7146 32.7752 32.8467 32.9876 33.0358 33.1133 33.2222 33.3514 33.4153 33.5403 33.6026 33.7610 33.8574 33.9479 34.0042 34.0412 34.1753 34.2217 34.3023 34.3287 34.4792 34.5554 34.7485 34.8250 34.9816 35.0918 35.1967 35.3570 35.4354 35.5803 35.6031 35.6796 35.8601 35.9597 36.0924 36.2211 36.3338 36.3499 36.5104 36.5204 36.5997 36.6824 36.7295 36.8342 36.8908 36.9304 37.0581 37.0927 37.1357 37.1739 37.2285 37.2691 37.3868 37.4161 37.4541 37.4831 37.5046 37.5955 37.6252 37.6817 37.8000 37.8448 37.8996 37.9777 38.0302 38.1350 38.3100 38.4204 38.5891 38.6284 38.7516 39.2003 39.2780 39.5856 40.0759 40.3864 40.6400 41.1462 42.9360 43.5969 44.5889 48.2328 48.4082 48.4562 48.6656 48.7337 48.8340 48.9365 49.0135 49.0240 49.1181 49.1242 49.1969 49.2050 49.2713 49.2751 49.5373 49.5708 49.5978 49.6171 49.6458 49.7155 49.9321 50.0620 50.1075 50.1178 50.1439 50.2194 50.3477 51.0114 51.7938 58.5869 58.6884 58.7665 58.8394 58.9951 59.0085 59.0285 59.0787 59.1097 59.1160 59.1351 59.1506 59.1592 59.2016 59.2242 59.2921 59.2967 59.3140 59.3293 59.3601 59.3636 59.4160 59.4499 59.4636 59.4871 59.5070 59.5249 59.5387 59.5599 59.5770 59.5837 59.6135 59.6251 59.6377 59.6710 59.6823 59.6932 59.7308 59.7528 59.7662 59.7737 59.8196 59.8491 59.8609 59.8912 59.9180 59.9275 59.9366 60.0064 60.0575 60.0860 60.1529 60.1958 60.2150 60.2521 60.2768 60.3318 60.4069 60.4247 60.4602 60.5077 60.5404 60.5610 60.5984 60.6347 60.6645 60.6980 60.7352 60.7838 60.8228 60.8752 60.9049 60.9130 60.9622 60.9796 61.0475 61.1376 61.1586 61.1756 61.2025 61.2854 61.3060 61.3407 61.4267 61.4881 61.5077 61.5448 61.5864 61.6190 61.6321 61.6958 61.7611 61.8382 61.8840 61.9000 61.9426 62.0385 62.0612 62.1022 62.1323 62.1595 62.1973 62.2203 62.2791 62.2926 62.3543 62.3974 62.4417 62.4850 62.5251 62.5711 62.6262 62.6852 62.7239 62.7514 62.7889 62.9010 62.9407 62.9555 62.9767 63.0586 63.1428 63.1874 63.2348 63.2604 63.3145 63.4010 63.4366 63.4886 63.5311 63.5346 63.5739 63.6032 63.7061 63.8383 63.8863 63.9272 64.0801 64.0999 64.1705 64.2326 64.2878 64.3081 64.3636 64.4531 64.5134 64.5377 64.6669 64.7095 64.7989 64.8776 64.9381 65.0124 65.0996 65.1629 65.2012 65.2426 65.2948 65.4052 65.4959 65.5426 65.6230 65.6439 65.6621 65.7159 65.8800 65.9569 66.0889 66.1482 66.2432 66.3434 66.4267 66.5038 66.6140 66.7136 66.8720 67.0105 67.0944 67.1481 67.2148 67.3551 67.4672 67.6783 67.7484 67.8068 68.0052 68.0402 68.1771 68.3042 68.3966 68.4571 68.5200 68.6136 68.6638 68.7587 68.7930 68.9360 68.9531 68.9883 69.0508 69.0586 69.1798 69.2615 69.3136 69.3177 69.3517 69.4146 69.4815 69.5876 69.6030 69.6258 69.6802 69.7315 69.7405 69.7847 69.8173 69.8609 69.9014 69.9402 69.9628 69.9858 70.0361 70.0547 70.0749 70.1056 70.1918 70.2202 70.3079 70.3942 70.4545 70.5040 70.5663 70.5862 70.7566 70.7722 70.8720 70.9299 70.9955 71.1040 71.2173 71.2772 71.3194 71.5583 71.6479 71.7117 71.7843 71.9708 72.1303 72.1980 72.3840 72.4947 72.5640 72.6721 72.7942 72.9196 73.0514 73.0916 73.3220 73.3787 73.5078 73.6627 73.8552 73.9582 74.0998 74.1911 74.3675 74.4306 74.5251 74.6173 74.7182 74.8088 74.9639 75.1261 75.2223 75.2693 75.4768 75.7343 75.8185 75.9032 75.9731 76.0172 76.0850 76.1756 76.2262 76.3334 76.4290 76.4980 76.5023 76.5302 76.7020 76.8252 76.8745 76.9216 76.9580 77.0385 77.1807 77.2742 77.3737 77.5298 77.5555 77.5738 77.7424 77.7663 77.7821 77.8397 77.8772 77.9186 77.9663 78.0642 78.0775 78.1746 78.2933 78.4104 78.4914 78.6257 78.7483 78.8924 78.9092 78.9596 79.0651 79.0971 79.1141 79.1682 79.2343 79.2915 79.3167 79.3865 79.5633 79.7134 79.9203 85.9763 88.3038 88.5175 88.7093 88.7977 88.9372 89.0157 89.0349 89.0382 89.1155 89.1888 89.2246 89.2535 89.3591 89.5542 89.5620 89.5836 89.6142 89.6465 89.7555 89.8329 89.8465 89.9118 89.9145 90.0878 90.1330 90.1698 90.1987 90.6044 94.2163 119.1997 119.6284 120.0206 120.4566 120.7482 120.8187 121.9340 386.4609 388.7295 405.6091 1405.1377 UP 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 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Si O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O Al Al Co Sn O H H O H H H H H H H H H H H H H H H H H H H H H H H H H H H H 13.2112 13.2266 13.1707 13.2031 13.1680 13.1681 13.1833 13.1784 13.1925 13.2244 13.1678 13.2042 13.1303 13.1416 13.0864 13.1302 13.0874 13.0514 13.1868 13.2261 13.1645 13.2238 13.2013 13.1985 13.1813 13.2042 8.3053 8.4248 8.4249 8.6092 8.3186 8.3182 8.3217 8.4235 8.4676 8.4254 8.3176 8.3158 8.4575 8.3051 8.4062 8.3649 8.4489 8.4075 8.3139 8.3707 8.3699 8.4448 8.3187 8.3082 8.4629 8.3619 8.3198 8.4509 8.4853 8.5015 8.4339 8.4197 8.4117 8.4639 8.4410 8.6068 8.5118 8.4721 8.5389 8.4731 8.5031 8.4386 8.4640 8.4256 8.4419 8.4433 8.4717 8.4829 8.4662 8.4545 8.3070 8.3203 8.3248 8.3710 8.3173 8.3579 8.3672 8.3290 8.4692 8.3510 8.3093 8.4505 8.4468 8.3050 8.3240 8.4128 8.4051 8.5410 8.3121 8.4478 12.2407 12.1918 26.4249 21.2775 8.2035 0.8092 0.7989 8.5694 0.7908 0.8783 0.8535 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